3,7-dimethyl-8-[2-(4-methylphenyl)ethylamino]-1-(5-oxidanylhexyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[2-(4-methylphenyl)ethylamino]-1-(5-oxidanylhexyl)purine-2,6-dione Openeye Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[2-(p-tolyl)ethylamino]purine-2,6-dione CAS Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[2-(4-methylphenyl)ethylamino]purine-2,6-dione IUPAC Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[2-(4-methylphenyl)ethylamino]purine-2,6-dione Traditional Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[2-(p-tolyl)ethylamino]xanthine Formula: C22H31N5O3 MolecularWeight: 413.51324

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CCNC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CCCCC(C)O

Isomeric SMILES

CC1=CC=C(C=C1)CCNC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CCCCC(C)O

InChI

InChI=1S/C22H31N5O3/c1-15-8-10-17(11-9-15)12-13-23-21-24-19-18(25(21)3)20(29)27(22(30)26(19)4)14-6-5-7-16(2)28/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24)